1-methyl-N-[7-(pyridine-4-carbonyl)-7-azaspiro[3.5]nonan-3-yl]pyrrole-3-carboxamide;2,2,2-trifluoroacetic acid

C22H25F3N4O4 — CID 118744218

IUPAC1-methyl-N-[7-(pyridine-4-carbonyl)-7-azaspiro[3.5]nonan-3-yl]pyrrole-3-carboxamide;2,2,2-trifluoroacetic acid
SMILESCn1ccc(C(=O)NC2CCC23CCN(C(=O)c2ccncc2)CC3)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H24N4O2.C2HF3O2/c1-23-11-5-16(14-23)18(25)22-17-2-6-20(17)7-12-24(13-8-20)19(26)15-3-9-21-10-4-15;3-2(4,5)1(6)7/h3-5,9-11,14,17H,2,6-8,12-13H2,1H3,(H,22,25);(H,6,7)
InChIKeyRZYCHAJXANWFMM-UHFFFAOYSA-N
MW466.46 g/mol
LogP2.87
Rot. Bonds3

About 1-methyl-N-[7-(pyridine-4-carbonyl)-7-azaspiro[3.5]nonan-3-yl]pyrrole-3-carboxamide;2,2,2-trifluoroacetic acid

1-methyl-N-[7-(pyridine-4-carbonyl)-7-azaspiro[3.5]nonan-3-yl]pyrrole-3-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 118744218) has the molecular formula C22H25F3N4O4 and a molecular weight of 466.46 g/mol. Its IUPAC name is 1-methyl-N-[7-(pyridine-4-carbonyl)-7-azaspiro[3.5]nonan-3-yl]pyrrole-3-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-methyl-N-[7-(pyridine-4-carbonyl)-7-azaspiro[3.5]nonan-3-yl]pyrrole-3-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID118744218
Molecular FormulaC22H25F3N4O4
Molecular Weight466.46 g/mol
Exact Mass466.18
IUPAC Name1-methyl-N-[7-(pyridine-4-carbonyl)-7-azaspiro[3.5]nonan-3-yl]pyrrole-3-carboxamide;2,2,2-trifluoroacetic acid
SMILESCn1ccc(C(=O)NC2CCC23CCN(C(=O)c2ccncc2)CC3)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C20H24N4O2.C2HF3O2/c1-23-11-5-16(14-23)18(25)22-17-2-6-20(17)7-12-24(13-8-20)19(26)15-3-9-21-10-4-15;3-2(4,5)1(6)7/h3-5,9-11,14,17H,2,6-8,12-13H2,1H3,(H,22,25);(H,6,7)
InChIKeyRZYCHAJXANWFMM-UHFFFAOYSA-N
XLogP2.87
TPSA104.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.46
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-methyl-N-[(3R)-7-(pyridine-2-carbonyl)-7-azaspiro[3.5]nonan-3-yl]pyrrole-3-carboxamide
CID 97374981
1-methyl-N-[(3R)-7-(1-methylpyrrole-2-carbonyl)-7-azaspiro[3.5]nonan-3-yl]pyrrole-3-carboxamide
CID 97374971
1-methyl-N-[(3S)-7-(pyridin-2-ylmethyl)-7-azaspiro[3.5]nonan-3-yl]pyrrole-3-carboxamide
CID 97374960
[4-(1-methylpyrrole-3-carbonyl)piperazin-1-yl]-pyridin-4-ylmethanone
CID 110803075
(1-methyl-3a-phenyl-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridin-6-yl)-pyridin-4-ylmethanone;bis(2,2,2-trifluoroacetic acid)
CID 155833317
1-methyl-1'-(pyridine-4-carbonyl)spiro[indole-3,4'-piperidine]-2-one;2,2,2-trifluoroacetic acid
CID 155825279
(4,4-dimethylpiperidin-1-yl)-pyridin-4-ylmethanone
CID 110738617
N-[9-(pyridine-3-carbonyl)-3-oxa-9-azaspiro[5.5]undecan-5-yl]methanesulfonamide;2,2,2-trifluoroacetic acid
CID 155825972
4-(1-methylpyrazol-4-yl)-8-(pyridine-4-carbonyl)-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid
CID 155829009
N-[1-(pyridine-4-carbonyl)piperidin-4-yl]pyridine-4-carboxamide
CID 110821209
[1-(1-methylpiperidin-4-yl)spiro[chromeno[3,4-d]pyrazole-4,4'-piperidine]-1'-yl]-pyridin-4-ylmethanone;bis(2,2,2-trifluoroacetic acid)
CID 155853229
9-(pyridine-4-carbonyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;2,2,2-trifluoroacetic acid
CID 155838295

Frequently Asked Questions

What is the IUPAC name of 1-methyl-N-[7-(pyridine-4-carbonyl)-7-azaspiro[3.5]nonan-3-yl]pyrrole-3-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-methyl-N-[7-(pyridine-4-carbonyl)-7-azaspiro[3.5]nonan-3-yl]pyrrole-3-carboxamide;2,2,2-trifluoroacetic acid (CID 118744218) is 1-methyl-N-[7-(pyridine-4-carbonyl)-7-azaspiro[3.5]nonan-3-yl]pyrrole-3-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-methyl-N-[7-(pyridine-4-carbonyl)-7-azaspiro[3.5]nonan-3-yl]pyrrole-3-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-methyl-N-[7-(pyridine-4-carbonyl)-7-azaspiro[3.5]nonan-3-yl]pyrrole-3-carboxamide;2,2,2-trifluoroacetic acid is Cn1ccc(C(=O)NC2CCC23CCN(C(=O)c2ccncc2)CC3)c1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-methyl-N-[7-(pyridine-4-carbonyl)-7-azaspiro[3.5]nonan-3-yl]pyrrole-3-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is RZYCHAJXANWFMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O2.C2HF3O2/c1-23-11-5-16(14-23)18(25)22-17-2-6-20(17)7-12-24(13-8-20)19(26)15-3-9-21-10-4-15;3-2(4,5)1(6)7/h3-5,9-11,14,17H,2,6-8,12-13H2,1H3,(H,22,25);(H,6,7).
What are the key properties of 1-methyl-N-[7-(pyridine-4-carbonyl)-7-azaspiro[3.5]nonan-3-yl]pyrrole-3-carboxamide;2,2,2-trifluoroacetic acid?
1-methyl-N-[7-(pyridine-4-carbonyl)-7-azaspiro[3.5]nonan-3-yl]pyrrole-3-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 466.46 g/mol, XLogP of 2.87, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-N-[7-(pyridine-4-carbonyl)-7-azaspiro[3.5]nonan-3-yl]pyrrole-3-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118744218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).